N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 788736
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H19N3O2S/c1-10-16-11(9-21-10)7-15(19)18(2)8-13-12-5-3-4-6-14(12)20-17-13/h9H,3-8H2,1-2H3
• InChIKey: WANVHZYQMXETRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8045914
• LogD (pH = 7.4): 1.8059326
• Log P: 1.8059497
• 摩尔折射率: 81.3044 cm^3
• 极化性: 30.552998 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4